2-[4-[(3,5-difluoro-4-isothiocyanatophenoxy)-difluoromethyl]-3,5-difluorophenyl]-5-ethylthiophene

C20H11F6NOS2 — CID 58544258

IUPAC2-[4-[(3,5-difluoro-4-isothiocyanatophenoxy)-difluoromethyl]-3,5-difluorophenyl]-5-ethylthiophene
SMILESCCc1ccc(-c2cc(F)c(C(F)(F)Oc3cc(F)c(N=C=S)c(F)c3)c(F)c2)s1
InChIInChI=1S/C20H11F6NOS2/c1-2-12-3-4-17(30-12)10-5-13(21)18(14(22)6-10)20(25,26)28-11-7-15(23)19(27-9-29)16(24)8-11/h3-8H,2H2,1H3
InChIKeyGLDYTTTZBARIOO-UHFFFAOYSA-N
MW459.44 g/mol
LogP7.40
Rot. Bonds6

About 2-[4-[(3,5-difluoro-4-isothiocyanatophenoxy)-difluoromethyl]-3,5-difluorophenyl]-5-ethylthiophene

2-[4-[(3,5-difluoro-4-isothiocyanatophenoxy)-difluoromethyl]-3,5-difluorophenyl]-5-ethylthiophene (PubChem CID 58544258) has the molecular formula C20H11F6NOS2 and a molecular weight of 459.44 g/mol. Its IUPAC name is 2-[4-[(3,5-difluoro-4-isothiocyanatophenoxy)-difluoromethyl]-3,5-difluorophenyl]-5-ethylthiophene.

Molecular Properties

Compound Name2-[4-[(3,5-difluoro-4-isothiocyanatophenoxy)-difluoromethyl]-3,5-difluorophenyl]-5-ethylthiophene
PubChem CID58544258
Molecular FormulaC20H11F6NOS2
Molecular Weight459.44 g/mol
Exact Mass459.02
IUPAC Name2-[4-[(3,5-difluoro-4-isothiocyanatophenoxy)-difluoromethyl]-3,5-difluorophenyl]-5-ethylthiophene
SMILESCCc1ccc(-c2cc(F)c(C(F)(F)Oc3cc(F)c(N=C=S)c(F)c3)c(F)c2)s1
InChIInChI=1S/C20H11F6NOS2/c1-2-12-3-4-17(30-12)10-5-13(21)18(14(22)6-10)20(25,26)28-11-7-15(23)19(27-9-29)16(24)8-11/h3-8H,2H2,1H3
InChIKeyGLDYTTTZBARIOO-UHFFFAOYSA-N
XLogP7.40
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.44
LogP ≤ 57.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3,5-difluoro-4-isothiocyanatophenoxy)-difluoromethyl]-3,5-difluorophenyl]-5-ethylthiophene?
The IUPAC name of 2-[4-[(3,5-difluoro-4-isothiocyanatophenoxy)-difluoromethyl]-3,5-difluorophenyl]-5-ethylthiophene (CID 58544258) is 2-[4-[(3,5-difluoro-4-isothiocyanatophenoxy)-difluoromethyl]-3,5-difluorophenyl]-5-ethylthiophene.
What is the SMILES notation for 2-[4-[(3,5-difluoro-4-isothiocyanatophenoxy)-difluoromethyl]-3,5-difluorophenyl]-5-ethylthiophene?
The canonical SMILES for 2-[4-[(3,5-difluoro-4-isothiocyanatophenoxy)-difluoromethyl]-3,5-difluorophenyl]-5-ethylthiophene is CCc1ccc(-c2cc(F)c(C(F)(F)Oc3cc(F)c(N=C=S)c(F)c3)c(F)c2)s1.
What is the InChIKey of 2-[4-[(3,5-difluoro-4-isothiocyanatophenoxy)-difluoromethyl]-3,5-difluorophenyl]-5-ethylthiophene?
The InChIKey is GLDYTTTZBARIOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11F6NOS2/c1-2-12-3-4-17(30-12)10-5-13(21)18(14(22)6-10)20(25,26)28-11-7-15(23)19(27-9-29)16(24)8-11/h3-8H,2H2,1H3.
What are the key properties of 2-[4-[(3,5-difluoro-4-isothiocyanatophenoxy)-difluoromethyl]-3,5-difluorophenyl]-5-ethylthiophene?
2-[4-[(3,5-difluoro-4-isothiocyanatophenoxy)-difluoromethyl]-3,5-difluorophenyl]-5-ethylthiophene has a molecular weight of 459.44 g/mol, XLogP of 7.40, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3,5-difluoro-4-isothiocyanatophenoxy)-difluoromethyl]-3,5-difluorophenyl]-5-ethylthiophene is sourced from PubChem (CID 58544258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).